https://www.selleckchem.com/pr....oducts/piperacillin.
Computational prediction of protein-ligand binding involves initial determination of the binding mode and subsequent evaluation of the strength of the protein-ligand interactions, which directly correlates with ligand binding affinities. As a consequence of increasing computer power, rigorous approaches to calculate protein-ligand binding affinities, such as free energy perturbation (FEP) methods, are becoming an essential part of the toolbox of computer-aided drug design. In this chapter, we provide a general overview of these met